N-(1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-methyl-1-oxobutan-2-yl)benzamide

• ChemBase编号: 221537
• 分子式: C23H24BrN3O2
• 平均质量: 454.35956
• 单一同位素质量: 453.10518902
• SMILES: c12c([nH]c3c1cccc3Br)CCN(C(=O)C(NC(=O)c1ccccc1)C(C)C)C2
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Br)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24BrN3O2/c1-14(2)20(26-22(28)15-7-4-3-5-8-15)23(29)27-12-11-19-17(13-27)16-9-6-10-18(24)21(16)25-19/h3-10,14,20,25H,11-13H2,1-2H3,(H,26,28)
• InChIKey: PAMNJGUVIMOYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{6-bromo-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-methyl-1-oxobutan-2-yl)benzamide
• IUPAC传统名: N-(1-{6-bromo-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-methyl-1-oxobutan-2-yl)benzamide

登记号

• PubChem SID: 164277447
• PubChem CID: 42648834

理论计算性质

• Acid pKa: 14.466561
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.94539
• LogD (pH = 7.4): 3.9453902
• Log P: 3.9453905
• 摩尔折射率: 117.8422 cm^3
• 极化性: 45.848774 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds